GENERAL INFO

Title: 000116254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -636.836195060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5899 -1.0600 0.2832 4.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3055 -77.4743 -68.6112 9.8314 -0.1494 0.7528

JOB |

Energies

Energy Value Units
SCF Done: -636.836196626 Eh
Zero-point correction 0.104468 Eh
Thermal correction to Energy 0.113650 Eh
Thermal correction to Enthalpy 0.114595 Eh
Thermal correction to Gibbs Free Energy 0.070133 Eh
Sum of electronic and zero-point Energies -636.731729 Eh
Sum of electronic and thermal Energies -636.722546 Eh
Sum of electronic and thermal Enthalpies -636.721602 Eh
Sum of electronic and thermal Free Energies -636.766063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6075 -1.0209 0.0153 4.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1548 -77.1366 -68.5663 9.5759 -0.0274 -0.0158

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